2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide

C17H20FN3OS — CID 126438730

IUPAC2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)CSCC1CC1)c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H20FN3OS/c1-12(20-17(22)11-23-10-13-6-7-13)14-8-19-21(9-14)16-5-3-2-4-15(16)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyKPOHCXJADAXQHF-LBPRGKRZSA-N
MW333.43 g/mol
LogP3.33
Rot. Bonds7

About 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide

2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide (PubChem CID 126438730) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide
PubChem CID126438730
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)CSCC1CC1)c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H20FN3OS/c1-12(20-17(22)11-23-10-13-6-7-13)14-8-19-21(9-14)16-5-3-2-4-15(16)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyKPOHCXJADAXQHF-LBPRGKRZSA-N
XLogP3.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide
CID 125176662
N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-4-methoxypiperidine-1-carboxamide
CID 122570470
1-cyclopropyl-3-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 125439921
N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-2-methoxy-2-methylpropanamide
CID 125170397
1-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 125441973
N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-3-oxo-4-propylpiperazine-1-carboxamide
CID 125447213
2-ethylsulfanyl-N-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 125159919
2-ethylsulfanyl-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 118760994
1-cyclobutyl-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea
CID 125443355
1-(2-fluorophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-4-carboxamide
CID 75526443
N-[1-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 132650849
1-[1-(2-fluorophenyl)pyrazol-4-yl]propan-1-one
CID 134608302

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide (CID 126438730) is 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide is C[C@H](NC(=O)CSCC1CC1)c1cnn(-c2ccccc2F)c1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide?
The InChIKey is KPOHCXJADAXQHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-12(20-17(22)11-23-10-13-6-7-13)14-8-19-21(9-14)16-5-3-2-4-15(16)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide?
2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide has a molecular weight of 333.43 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-N-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 126438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).